AutoDock VinaXB addresses the issues of halogen bonds that were previously being scored unfavorably due to repulsion factors, thus effectively lowering the output RMSD values.
The repulsion factors between different elements used in the DPD simulation are listed in Table 1, where FE, HL, TL, VS, and WM denote the functional end of the ligand, the head of the ligand, the tail of the ligand, the vascular surface, and a water molecule, respectively.
During arthritic inflammation in mice and humans, production of nerve repulsion factors by macrophages leads to the retraction of sympathetic but not sensory fibers from synovial tissue [ 88].
In DPD simulation, the binding factor Δa is defined as the difference between the ligand receptor repulsion factor and the receptor solvent repulsion factor.
To simulate different attractive forces between ligands and the vascular surface, we varied the ligand receptor repulsion factor while keeping the receptor solvent repulsion factor constant.
Here, Δa = 5 indicates weak binding and the ligand receptor repulsion factor is very close to that of the ligand with solvent, while Δa = 25 indicates strong binding and the ligand receptor repulsion factor is close to zero [44].
Therefore, the centroid energy and crystal-field splitting energy adjusted by repulsion factor can be written as: (3).
We carried out the simulations using a frictional coefficient γ of 3. The default interactions between elements in DPD were described by the repulsion factor a ii = 25k b T/r c to guarantee the compressibility of water at room temperature.
Two different objective function formulations assessed by PSWV (Particle swarm without velocity equation), EPSOWP (Enhanced particle swarm optimiser incorporating a weighted particle), PSO-RF (PSO with repulsion factor) and CLPSO (Comprehensive learning PSO).
In this regard, studies the performance of different PSO (particle swarm optimization algorithm) variants to determine the optimum sizing of hybrid (PV/wind/Batt) system, namely, PSO, modified PSO MPSO, PSOSO based on repulsion factor (PSO-RF), PSO with constriction factor (PSO-CF), and PSO with adaptive inertia weight (PSO-W).
To quote BuzzFeed news features writer, Anne Helen Petersen, who openly discusses the Hathaway "repulsion" factor in her recent Huffington Post featured blog, "Anne Hathaway Can't Win": "When you work hard, when your hard work is rewarded, when your body and beauty match societal standards, when you check every box, and still everyone tells you you're doing it wrong, that's Anne Hathaway Syndrome".
